(3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene

C20H22FN5O — CID 137291105

IUPAC(3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
SMILESC=C1N[C@@H](CC)COc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2
InChIInChI=1S/C20H22FN5O/c1-4-15-11-27-18-6-5-14(21)9-16(18)12(2)24-19-7-8-26-20(25-19)17(10-22-26)13(3)23-15/h5-10,12,15,23H,3-4,11H2,1-2H3,(H,24,25)/t12-,15+/m1/s1
InChIKeyQBYMFMZPNHFFQG-DOMZBBRYSA-N
MW367.43 g/mol
LogP3.77
Rot. Bonds1

About (3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene

(3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene (PubChem CID 137291105) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is (3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene.

Molecular Properties

Compound Name(3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
PubChem CID137291105
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name(3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
SMILESC=C1N[C@@H](CC)COc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2
InChIInChI=1S/C20H22FN5O/c1-4-15-11-27-18-6-5-14(21)9-16(18)12(2)24-19-7-8-26-20(25-19)17(10-22-26)13(3)23-15/h5-10,12,15,23H,3-4,11H2,1-2H3,(H,24,25)/t12-,15+/m1/s1
InChIKeyQBYMFMZPNHFFQG-DOMZBBRYSA-N
XLogP3.77
TPSA63.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene with MolForge

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Related Compounds

(3R,12R)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 137291109
(3R,12S)-12-(difluoromethyl)-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 137291118
(3R,12R)-6-fluoro-3,12-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 136953043
(3R,12R)-6-fluoro-12-(1-fluoroethyl)-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 139501067
6-fluoro-12-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 145224737
(3R,12E)-6-fluoro-3-methyl-10-oxa-2,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,12,15(22),16,19-octaen-14-ol
CID 167076895
(7R,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(7S,15R)-12-fluoro-15-methyl-2-methylidene-8-oxa-3,16,20,21,24-pentazapentacyclo[15.5.2.13,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaene;(14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.23,6.08,13.019,22]pentacosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6R,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;(6S,14R)-11-fluoro-14-methyl-2-methylidene-7-oxa-3,15,19,20,23-pentazapentacyclo[14.5.2.13,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaene;methane
CID 157067639
(3R,11R)-6-fluoro-3-methyl-11-propanoyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 152993989
(3R)-6-fluoro-3,20-dimethyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene
CID 137291139
(3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 137157933
3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4,6,8,15(22),16,19-heptaene
CID 137291154
(2R,14R)-19-fluoro-2-methyl-16,22-dioxa-3,5,7,8,12-pentazapentacyclo[12.6.2.24,7.06,10.017,21]tetracosa-1(21),4,6(10),8,17,19,23-heptaen-11-one
CID 155324098

Frequently Asked Questions

What is the IUPAC name of (3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
The IUPAC name of (3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene (CID 137291105) is (3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene.
What is the SMILES notation for (3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
The canonical SMILES for (3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene is C=C1N[C@@H](CC)COc2ccc(F)cc2[C@@H](C)Nc2ccn3ncc1c3n2.
What is the InChIKey of (3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
The InChIKey is QBYMFMZPNHFFQG-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-4-15-11-27-18-6-5-14(21)9-16(18)12(2)24-19-7-8-26-20(25-19)17(10-22-26)13(3)23-15/h5-10,12,15,23H,3-4,11H2,1-2H3,(H,24,25)/t12-,15+/m1/s1.
What are the key properties of (3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene?
(3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene has a molecular weight of 367.43 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12S)-12-ethyl-6-fluoro-3-methyl-14-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaene is sourced from PubChem (CID 137291105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).